Electronic functionality in graphene-based nanoarchitectures : discovery and design via first-principles modeling

Du, Aijun & Smith, Sean C. (2011) Electronic functionality in graphene-based nanoarchitectures : discovery and design via first-principles modeling. The Journal of Physical Chemistry Letters, 2(2), pp. 73-80.

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Abstract

Graphene has promised many novel applications in nanoscale electronics and sustainable energy due to its novel electronic properties. Computational exploration of electronic functionality and how it varies with architecture and doping presently runs ahead of experimental synthesis yet provides insights into types of structures that may prove profitable for targeted experimental synthesis and characterization. We present here a summary of our understanding on the important aspects of dimension, band gap, defect, and interfacial engineering of graphene based on state-of-the-art ab initio approaches. Some most recent experimental achievements relevant for future theoretical exploration are also covered.

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ID Code: 58939
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/jz101347a
ISSN: 1948-7185
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2010 American Chemical Society
Deposited On: 10 Apr 2013 23:30
Last Modified: 10 May 2013 05:29

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